REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2r73_1_C DATA FIRST_RESID 21 DATA SEQUENCE WEQLSRHWHT VVLASSDRSL IEEEGPFRNF IQNITVESGN LNGFFLTRKN DATA SEQUENCE GQcIPLYLTA FKTEEARQFK LNYYGTNDVY YESSKPNEYA KFIFYNYHDG DATA SEQUENCE KVNVVANLFG RTPNLSNEIK KRFEEDFMNR GFRRENILDI SEVDHc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 21 W HA 0.000 nan 4.660 nan 0.000 0.303 21 W C 0.000 176.540 176.519 0.035 0.000 1.175 21 W CA 0.000 57.362 57.345 0.029 0.000 1.226 21 W CB 0.000 29.500 29.460 0.067 0.000 1.126 22 E N 1.051 121.383 120.200 0.220 0.000 2.401 22 E HA -0.217 4.133 4.350 0.000 0.000 0.199 22 E C 1.687 178.378 176.600 0.151 0.000 1.023 22 E CA 1.109 57.606 56.400 0.163 0.000 0.859 22 E CB -0.036 29.727 29.700 0.105 0.000 0.780 22 E HN 0.561 nan 8.360 nan 0.000 0.523 23 Q N 0.403 120.293 119.800 0.149 0.000 2.167 23 Q HA -0.059 4.281 4.340 0.000 0.000 0.202 23 Q C 1.978 178.129 176.000 0.253 0.000 0.970 23 Q CA 0.598 56.489 55.803 0.147 0.000 0.855 23 Q CB 0.091 28.893 28.738 0.106 0.000 0.911 23 Q HN 0.284 nan 8.270 nan 0.000 0.438 24 L N 0.288 121.704 121.223 0.321 0.000 2.552 24 L HA 0.042 4.382 4.340 0.000 0.000 0.227 24 L C 1.147 178.328 176.870 0.519 0.000 1.146 24 L CA -0.072 55.067 54.840 0.499 0.000 0.858 24 L CB 0.018 42.260 42.059 0.304 0.000 0.969 24 L HN 0.001 nan 8.230 nan 0.000 0.451 25 S N 1.291 117.170 115.700 0.299 0.000 3.517 25 S HA 0.295 4.765 4.470 0.000 0.000 0.284 25 S C 0.159 174.843 174.600 0.141 0.000 1.260 25 S CA -0.127 58.198 58.200 0.208 0.000 0.975 25 S CB -0.452 62.830 63.200 0.137 0.000 1.540 25 S HN 0.310 nan 8.310 nan 0.000 0.506 26 R N 0.960 121.547 120.500 0.146 0.000 2.829 26 R HA 0.241 4.581 4.340 0.000 0.000 0.267 26 R C -1.336 174.837 176.300 -0.213 0.000 1.051 26 R CA -1.012 55.022 56.100 -0.109 0.000 0.927 26 R CB 0.536 30.628 30.300 -0.347 0.000 1.292 26 R HN 0.548 nan 8.270 nan 0.000 0.445 27 H N -0.471 118.360 119.070 -0.399 0.000 2.582 27 H HA 0.323 4.879 4.556 0.000 0.000 0.345 27 H C -1.151 173.793 175.328 -0.640 0.000 1.104 27 H CA 0.440 56.270 56.048 -0.363 0.000 1.390 27 H CB 0.660 30.249 29.762 -0.288 0.000 1.461 27 H HN 0.277 nan 8.280 nan 0.000 0.551 28 W N 2.247 123.060 121.300 -0.812 0.000 3.032 28 W HA 0.402 5.062 4.660 0.001 0.000 0.341 28 W C -0.752 175.240 176.519 -0.879 0.000 1.202 28 W CA -0.659 56.329 57.345 -0.596 0.000 1.132 28 W CB 1.410 30.617 29.460 -0.422 0.000 1.465 28 W HN 0.531 nan 8.180 nan 0.000 0.576 29 H N 0.420 119.531 119.070 0.069 0.000 2.782 29 H HA 0.272 4.828 4.556 0.000 0.000 0.347 29 H C -0.937 174.391 175.328 0.001 0.000 1.038 29 H CA -0.733 55.322 56.048 0.011 0.000 1.255 29 H CB 1.846 31.675 29.762 0.112 0.000 1.623 29 H HN 0.106 nan 8.280 nan 0.000 0.525 30 T N 3.332 117.915 114.554 0.047 0.000 2.738 30 T HA 0.119 4.469 4.350 0.000 0.000 0.293 30 T C 1.547 176.298 174.700 0.085 0.000 0.913 30 T CA -0.151 62.025 62.100 0.127 0.000 1.103 30 T CB 0.482 69.454 68.868 0.173 0.000 0.880 30 T HN 0.318 nan 8.240 nan 0.000 0.526 31 V N 4.011 123.990 119.914 0.108 0.000 2.672 31 V HA 0.154 4.274 4.120 0.000 0.000 0.242 31 V C 0.652 176.710 176.094 -0.060 0.000 1.059 31 V CA 0.504 62.803 62.300 -0.003 0.000 1.081 31 V CB 0.317 32.143 31.823 0.005 0.000 0.752 31 V HN 0.596 nan 8.190 nan 0.000 0.472 32 V N 0.931 120.774 119.914 -0.119 0.000 2.841 32 V HA 0.531 4.651 4.120 0.000 0.000 0.310 32 V C -0.986 175.045 176.094 -0.105 0.000 1.090 32 V CA -0.486 61.733 62.300 -0.134 0.000 0.930 32 V CB 2.498 34.172 31.823 -0.249 0.000 1.014 32 V HN 0.146 nan 8.190 nan 0.000 0.425 33 L N 3.103 124.339 121.223 0.022 0.000 2.386 33 L HA 0.977 5.317 4.340 0.000 0.000 0.271 33 L C -0.241 176.667 176.870 0.064 0.000 0.993 33 L CA -0.562 54.295 54.840 0.029 0.000 0.819 33 L CB 2.162 44.231 42.059 0.017 0.000 1.294 33 L HN 0.827 nan 8.230 nan 0.000 0.414 34 A N 1.842 124.659 122.820 -0.006 0.000 2.549 34 A HA 0.863 5.183 4.320 0.000 0.000 0.297 34 A C -1.123 176.402 177.584 -0.099 0.000 1.061 34 A CA -0.492 51.522 52.037 -0.039 0.000 0.690 34 A CB 2.261 21.161 19.000 -0.167 0.000 1.287 34 A HN 0.517 nan 8.150 nan 0.000 0.402 35 S N -0.471 115.180 115.700 -0.082 0.000 2.547 35 S HA 0.501 4.971 4.470 0.000 0.000 0.270 35 S C 0.780 175.035 174.600 -0.576 0.000 1.150 35 S CA 0.307 58.377 58.200 -0.216 0.000 0.850 35 S CB 1.338 64.402 63.200 -0.226 0.000 1.118 35 S HN 1.810 nan 8.310 nan 0.000 0.461 36 S N 1.374 116.707 115.700 -0.612 0.000 2.555 36 S HA 0.101 4.571 4.470 0.000 0.000 0.230 36 S C 0.199 174.538 174.600 -0.434 0.000 0.978 36 S CA 0.487 58.212 58.200 -0.792 0.000 0.934 36 S CB -0.215 62.773 63.200 -0.353 0.000 0.766 36 S HN 0.661 nan 8.310 nan 0.000 0.533 37 D N 0.776 120.991 120.400 -0.308 0.000 2.389 37 D HA 0.307 4.947 4.640 0.000 0.000 0.256 37 D C 0.832 177.039 176.300 -0.156 0.000 1.239 37 D CA -0.500 53.388 54.000 -0.187 0.000 0.925 37 D CB 0.746 41.472 40.800 -0.124 0.000 1.145 37 D HN -0.048 nan 8.370 nan 0.000 0.542 38 R N 0.896 121.310 120.500 -0.144 0.000 2.134 38 R HA -0.212 4.128 4.340 0.000 0.000 0.248 38 R C 1.988 178.252 176.300 -0.060 0.000 1.143 38 R CA 2.115 58.157 56.100 -0.097 0.000 0.957 38 R CB -0.310 29.946 30.300 -0.072 0.000 0.867 38 R HN 0.507 nan 8.270 nan 0.000 0.441 39 S N 0.762 116.433 115.700 -0.048 0.000 2.400 39 S HA -0.120 4.350 4.470 0.000 0.000 0.232 39 S C 2.106 176.695 174.600 -0.019 0.000 1.025 39 S CA 1.024 59.208 58.200 -0.027 0.000 0.993 39 S CB -0.492 62.697 63.200 -0.018 0.000 0.808 39 S HN 0.302 nan 8.310 nan 0.000 0.478 40 L N 0.957 122.169 121.223 -0.019 0.000 2.191 40 L HA 0.056 4.396 4.340 0.000 0.000 0.212 40 L C 2.216 179.120 176.870 0.057 0.000 1.103 40 L CA 1.492 56.356 54.840 0.040 0.000 0.769 40 L CB -0.605 41.458 42.059 0.007 0.000 0.908 40 L HN 0.568 nan 8.230 nan 0.000 0.438 41 I N -4.612 115.959 120.570 0.001 0.000 4.081 41 I HA 0.267 4.437 4.170 0.000 0.000 0.333 41 I C 0.450 176.568 176.117 0.003 0.000 1.413 41 I CA -0.375 60.928 61.300 0.005 0.000 1.110 41 I CB 0.153 38.145 38.000 -0.014 0.000 1.082 41 I HN 0.016 nan 8.210 nan 0.000 0.402 42 E N 1.858 122.058 120.200 -0.001 0.000 2.322 42 E HA 0.252 4.602 4.350 0.000 0.000 0.257 42 E C -0.187 176.423 176.600 0.016 0.000 1.155 42 E CA -0.858 55.550 56.400 0.012 0.000 0.936 42 E CB 0.745 30.447 29.700 0.005 0.000 1.130 42 E HN 0.151 nan 8.360 nan 0.000 0.465 43 E N 1.898 122.118 120.200 0.033 0.000 2.608 43 E HA -0.158 4.192 4.350 0.000 0.000 0.259 43 E C -0.127 176.483 176.600 0.016 0.000 0.951 43 E CA 0.763 57.188 56.400 0.041 0.000 0.945 43 E CB 0.281 30.011 29.700 0.049 0.000 0.916 43 E HN 0.485 nan 8.360 nan 0.000 0.477 44 E N -0.665 119.541 120.200 0.009 0.000 4.129 44 E HA -0.157 4.194 4.350 0.000 0.000 0.354 44 E C 0.454 177.026 176.600 -0.046 0.000 0.673 44 E CA 1.239 57.634 56.400 -0.009 0.000 1.347 44 E CB -1.762 27.940 29.700 0.003 0.000 1.722 44 E HN 0.637 nan 8.360 nan 0.000 0.410 45 G N 1.879 110.644 108.800 -0.057 0.000 2.432 45 G HA2 0.373 4.334 3.960 0.000 0.000 0.257 45 G HA3 0.373 4.334 3.960 0.000 0.000 0.257 45 G C -0.912 173.873 174.900 -0.191 0.000 1.238 45 G CA -0.557 44.486 45.100 -0.094 0.000 0.838 45 G HN -0.128 nan 8.290 nan 0.000 0.547 46 P HA -0.110 nan 4.420 nan 0.000 0.223 46 P C 0.590 177.505 177.300 -0.642 0.000 1.144 46 P CA 1.131 63.763 63.100 -0.779 0.000 0.783 46 P CB 0.116 30.716 31.700 -1.834 0.000 0.771 47 F N -1.153 118.683 119.950 -0.191 0.000 2.682 47 F HA 0.281 4.808 4.527 0.000 0.000 0.308 47 F C 1.588 177.286 175.800 -0.170 0.000 1.093 47 F CA -0.499 57.440 58.000 -0.102 0.000 1.244 47 F CB 0.064 39.027 39.000 -0.062 0.000 1.052 47 F HN -0.307 nan 8.300 nan 0.000 0.573 48 R N 2.371 122.817 120.500 -0.090 0.000 2.893 48 R HA 0.127 4.467 4.340 0.000 0.000 0.243 48 R C -0.921 175.073 176.300 -0.510 0.000 1.481 48 R CA 0.081 56.057 56.100 -0.207 0.000 1.250 48 R CB -0.673 29.548 30.300 -0.133 0.000 1.213 48 R HN 0.078 nan 8.270 nan 0.000 0.609 49 N N 2.899 121.303 118.700 -0.493 0.000 2.269 49 N HA 0.281 5.021 4.740 0.000 0.000 0.304 49 N C -1.342 173.865 175.510 -0.506 0.000 1.072 49 N CA -0.428 52.269 53.050 -0.588 0.000 0.802 49 N CB 1.418 39.682 38.487 -0.370 0.000 1.348 49 N HN 0.139 nan 8.380 nan 0.000 0.484 50 F N 1.106 121.126 119.950 0.116 0.000 2.361 50 F HA 0.417 4.944 4.527 -0.000 0.000 0.364 50 F C 0.700 176.428 175.800 -0.120 0.000 1.117 50 F CA -1.027 56.994 58.000 0.034 0.000 1.071 50 F CB 0.581 39.627 39.000 0.077 0.000 1.188 50 F HN 0.294 nan 8.300 nan 0.000 0.464 51 I N 3.575 123.978 120.570 -0.277 0.000 2.588 51 I HA 0.086 4.256 4.170 0.000 0.000 0.283 51 I C 0.899 176.657 176.117 -0.598 0.000 1.119 51 I CA 0.601 61.368 61.300 -0.889 0.000 1.419 51 I CB 0.757 37.890 38.000 -1.445 0.000 1.394 51 I HN 0.585 nan 8.210 nan 0.000 0.562 52 Q N 4.606 124.048 119.800 -0.596 0.000 2.481 52 Q HA 0.242 4.582 4.340 0.000 0.000 0.219 52 Q C -0.249 175.474 176.000 -0.462 0.000 0.920 52 Q CA 0.680 56.244 55.803 -0.399 0.000 0.915 52 Q CB -0.117 28.555 28.738 -0.111 0.000 1.057 52 Q HN 0.899 nan 8.270 nan 0.000 0.581 53 N N -1.215 117.327 118.700 -0.265 0.000 3.185 53 N HA 0.448 5.188 4.740 0.000 0.000 0.238 53 N C -1.526 173.970 175.510 -0.025 0.000 1.451 53 N CA -0.567 52.431 53.050 -0.087 0.000 0.888 53 N CB 0.856 39.357 38.487 0.023 0.000 1.413 53 N HN -0.073 nan 8.380 nan 0.000 0.511 54 I N 0.088 120.741 120.570 0.137 0.000 2.498 54 I HA 0.443 4.613 4.170 0.000 0.000 0.290 54 I C -0.703 175.483 176.117 0.114 0.000 1.032 54 I CA -0.630 60.724 61.300 0.090 0.000 1.073 54 I CB 2.354 40.421 38.000 0.111 0.000 1.251 54 I HN 0.537 nan 8.210 nan 0.000 0.426 55 T N 5.373 119.971 114.554 0.075 0.000 2.792 55 T HA 0.329 4.680 4.350 0.000 0.000 0.280 55 T C -0.737 174.000 174.700 0.062 0.000 0.990 55 T CA -0.362 61.782 62.100 0.074 0.000 0.960 55 T CB 1.865 70.772 68.868 0.065 0.000 0.939 55 T HN 0.291 nan 8.240 nan 0.000 0.439 56 V N 4.134 124.093 119.914 0.075 0.000 2.394 56 V HA 0.607 4.727 4.120 0.000 0.000 0.282 56 V C -0.458 175.675 176.094 0.065 0.000 1.031 56 V CA -0.388 61.953 62.300 0.069 0.000 0.881 56 V CB 1.207 33.101 31.823 0.118 0.000 0.982 56 V HN 0.868 nan 8.190 nan 0.000 0.451 57 E N 4.516 124.746 120.200 0.049 0.000 2.265 57 E HA 0.335 4.685 4.350 0.000 0.000 0.262 57 E C -0.178 176.444 176.600 0.036 0.000 0.889 57 E CA -0.193 56.236 56.400 0.048 0.000 0.789 57 E CB 1.844 31.572 29.700 0.047 0.000 1.221 57 E HN 0.897 nan 8.360 nan 0.000 0.414 58 S N 3.009 118.733 115.700 0.041 0.000 3.614 58 S HA -0.231 4.239 4.470 0.000 0.000 0.360 58 S C 0.979 175.569 174.600 -0.017 0.000 1.023 58 S CA 1.284 59.500 58.200 0.026 0.000 1.114 58 S CB -1.692 61.525 63.200 0.028 0.000 0.907 58 S HN 1.137 nan 8.310 nan 0.000 0.470 59 G N 0.066 108.882 108.800 0.027 0.000 2.212 59 G HA2 -0.337 3.623 3.960 0.000 0.000 0.266 59 G HA3 -0.337 3.623 3.960 0.000 0.000 0.266 59 G C -0.144 174.701 174.900 -0.092 0.000 0.978 59 G CA 0.261 45.359 45.100 -0.003 0.000 0.632 59 G HN 0.653 nan 8.290 nan 0.000 0.537 60 N N 0.378 119.025 118.700 -0.087 0.000 2.518 60 N HA 0.506 5.246 4.740 0.000 0.000 0.283 60 N C 0.254 175.732 175.510 -0.055 0.000 1.119 60 N CA -0.188 52.817 53.050 -0.074 0.000 0.983 60 N CB 1.125 39.592 38.487 -0.033 0.000 1.139 60 N HN 0.267 nan 8.380 nan 0.000 0.465 61 L N 2.311 123.459 121.223 -0.125 0.000 2.255 61 L HA 0.296 4.636 4.340 0.000 0.000 0.289 61 L C 0.030 176.850 176.870 -0.083 0.000 1.046 61 L CA -0.528 54.199 54.840 -0.188 0.000 0.816 61 L CB 0.245 42.024 42.059 -0.467 0.000 1.197 61 L HN 0.207 nan 8.230 nan 0.000 0.427 62 N N 3.503 122.196 118.700 -0.012 0.000 2.589 62 N HA 0.276 5.016 4.740 0.000 0.000 0.232 62 N C 0.088 175.638 175.510 0.066 0.000 1.015 62 N CA -0.098 52.987 53.050 0.058 0.000 0.931 62 N CB 2.049 40.588 38.487 0.087 0.000 1.150 62 N HN 0.706 nan 8.380 nan 0.000 0.512 63 G N 0.887 109.740 108.800 0.087 0.000 2.348 63 G HA2 0.445 4.405 3.960 0.000 0.000 0.312 63 G HA3 0.445 4.405 3.960 0.000 0.000 0.312 63 G C -1.091 173.890 174.900 0.136 0.000 1.126 63 G CA -0.343 44.770 45.100 0.021 0.000 0.865 63 G HN 0.364 nan 8.290 nan 0.000 0.474 64 F N 3.158 122.952 119.950 -0.261 0.000 2.402 64 F HA 0.765 5.293 4.527 0.000 0.000 0.355 64 F C -1.387 174.193 175.800 -0.367 0.000 1.123 64 F CA -2.152 55.676 58.000 -0.286 0.000 1.021 64 F CB 0.803 39.641 39.000 -0.271 0.000 1.160 64 F HN 0.277 nan 8.300 nan 0.000 0.451 65 F N 4.947 124.367 119.950 -0.883 0.000 2.639 65 F HA 0.711 5.238 4.527 0.000 0.000 0.339 65 F C -0.906 174.377 175.800 -0.862 0.000 1.071 65 F CA -1.248 56.316 58.000 -0.727 0.000 0.994 65 F CB 1.529 40.259 39.000 -0.451 0.000 1.341 65 F HN 0.189 nan 8.300 nan 0.000 0.498 66 L N 0.915 121.989 121.223 -0.248 0.000 2.381 66 L HA 0.581 4.921 4.340 0.000 0.000 0.274 66 L C -0.559 176.319 176.870 0.013 0.000 0.988 66 L CA -0.404 54.352 54.840 -0.140 0.000 0.824 66 L CB 2.257 44.291 42.059 -0.041 0.000 1.263 66 L HN 0.618 nan 8.230 nan 0.000 0.410 67 T N 2.603 117.140 114.554 -0.029 0.000 2.876 67 T HA 0.401 4.751 4.350 0.000 0.000 0.289 67 T C -0.720 174.013 174.700 0.055 0.000 1.014 67 T CA -0.628 61.429 62.100 -0.071 0.000 0.986 67 T CB 1.554 70.335 68.868 -0.146 0.000 1.021 67 T HN 0.611 nan 8.240 nan 0.000 0.458 68 R N 3.536 124.105 120.500 0.116 0.000 2.204 68 R HA 0.494 4.834 4.340 0.000 0.000 0.341 68 R C -0.951 175.388 176.300 0.066 0.000 1.035 68 R CA -0.592 55.585 56.100 0.129 0.000 0.887 68 R CB 0.219 30.643 30.300 0.206 0.000 1.114 68 R HN 0.305 nan 8.270 nan 0.000 0.473 69 K N 2.743 123.173 120.400 0.049 0.000 2.221 69 K HA 0.258 4.579 4.320 0.000 0.000 0.258 69 K C -0.509 176.114 176.600 0.038 0.000 0.944 69 K CA -0.528 55.780 56.287 0.035 0.000 0.823 69 K CB 1.220 33.739 32.500 0.032 0.000 1.113 69 K HN 0.696 nan 8.250 nan 0.000 0.431 70 N N 2.506 121.226 118.700 0.033 0.000 2.716 70 N HA -0.258 4.482 4.740 0.000 0.000 0.250 70 N C 0.608 176.138 175.510 0.033 0.000 1.033 70 N CA 1.330 54.398 53.050 0.031 0.000 0.727 70 N CB -1.573 36.931 38.487 0.029 0.000 0.950 70 N HN 1.003 nan 8.380 nan 0.000 0.541 71 G N -1.286 107.538 108.800 0.039 0.000 2.284 71 G HA2 -0.349 3.611 3.960 0.000 0.000 0.247 71 G HA3 -0.349 3.611 3.960 0.000 0.000 0.247 71 G C -0.124 174.802 174.900 0.044 0.000 1.012 71 G CA 0.733 45.857 45.100 0.040 0.000 0.618 71 G HN 0.602 nan 8.290 nan 0.000 0.521 72 Q N -0.067 119.760 119.800 0.045 0.000 2.226 72 Q HA 0.602 4.942 4.340 0.000 0.000 0.256 72 Q C -0.381 175.655 176.000 0.061 0.000 0.962 72 Q CA -0.547 55.284 55.803 0.047 0.000 0.887 72 Q CB 1.981 30.744 28.738 0.041 0.000 1.282 72 Q HN 0.291 nan 8.270 nan 0.000 0.449 73 c N 3.242 121.880 118.600 0.063 0.000 2.394 73 c HA 0.551 5.121 4.570 0.000 0.000 0.362 73 c C 0.704 174.832 174.090 0.064 0.000 1.268 73 c CA -0.567 55.808 56.329 0.076 0.000 1.828 73 c CB -1.574 40.980 42.510 0.072 0.000 2.442 73 c HN 0.723 nan 8.230 nan 0.000 0.549 74 I N 1.847 122.451 120.570 0.056 0.000 2.646 74 I HA 0.625 4.795 4.170 0.000 0.000 0.299 74 I C -2.915 173.220 176.117 0.029 0.000 1.036 74 I CA -2.703 58.632 61.300 0.058 0.000 1.074 74 I CB 1.637 39.674 38.000 0.062 0.000 1.258 74 I HN 0.254 nan 8.210 nan 0.000 0.430 75 P HA 0.266 nan 4.420 nan 0.000 0.269 75 P C -1.158 176.134 177.300 -0.013 0.000 1.209 75 P CA -0.121 63.006 63.100 0.044 0.000 0.776 75 P CB 0.665 32.578 31.700 0.355 0.000 0.876 76 L N 4.117 125.204 121.223 -0.227 0.000 2.476 76 L HA 0.453 4.793 4.340 0.000 0.000 0.269 76 L C -1.882 174.874 176.870 -0.190 0.000 0.965 76 L CA -0.613 54.145 54.840 -0.136 0.000 0.845 76 L CB 1.048 42.981 42.059 -0.208 0.000 1.259 76 L HN 0.232 nan 8.230 nan 0.000 0.403 77 Y N 5.805 126.158 120.300 0.087 0.000 2.356 77 Y HA 0.659 5.209 4.550 -0.000 0.000 0.334 77 Y C -0.528 175.370 175.900 -0.002 0.000 0.958 77 Y CA -0.531 57.651 58.100 0.136 0.000 1.196 77 Y CB 1.371 39.916 38.460 0.142 0.000 1.137 77 Y HN 0.391 nan 8.280 nan 0.000 0.485 78 L N 3.546 124.829 121.223 0.100 0.000 2.362 78 L HA 0.602 4.942 4.340 0.000 0.000 0.275 78 L C -0.380 176.508 176.870 0.029 0.000 0.998 78 L CA -0.642 54.156 54.840 -0.070 0.000 0.820 78 L CB 2.133 43.962 42.059 -0.384 0.000 1.270 78 L HN 0.495 nan 8.230 nan 0.000 0.415 79 T N 2.269 116.826 114.554 0.004 0.000 2.772 79 T HA 0.511 4.861 4.350 0.000 0.000 0.288 79 T C 0.050 174.752 174.700 0.004 0.000 0.994 79 T CA -0.426 61.691 62.100 0.028 0.000 0.951 79 T CB 1.466 70.382 68.868 0.080 0.000 0.933 79 T HN 0.624 nan 8.240 nan 0.000 0.447 80 A N 3.903 126.690 122.820 -0.055 0.000 2.316 80 A HA 0.560 4.880 4.320 0.000 0.000 0.311 80 A C -0.306 177.361 177.584 0.138 0.000 1.339 80 A CA -0.525 51.486 52.037 -0.043 0.000 0.960 80 A CB -0.391 18.430 19.000 -0.299 0.000 1.152 80 A HN 0.809 nan 8.150 nan 0.000 0.547 81 F N 3.873 123.870 119.950 0.079 0.000 2.467 81 F HA 0.342 4.869 4.527 0.000 0.000 0.362 81 F C 1.069 176.947 175.800 0.130 0.000 1.090 81 F CA -0.491 57.563 58.000 0.091 0.000 1.202 81 F CB 0.800 39.818 39.000 0.031 0.000 1.113 81 F HN 0.633 nan 8.300 nan 0.000 0.541 82 K N 4.216 124.273 120.400 -0.571 0.000 2.401 82 K HA 0.298 4.618 4.320 0.000 0.000 0.278 82 K C -0.127 176.144 176.600 -0.548 0.000 1.018 82 K CA -0.242 55.661 56.287 -0.640 0.000 0.981 82 K CB 0.458 32.599 32.500 -0.598 0.000 0.933 82 K HN 0.689 nan 8.250 nan 0.000 0.477 83 T N -0.412 113.914 114.554 -0.379 0.000 2.910 83 T HA 0.193 4.543 4.350 0.000 0.000 0.279 83 T C 0.788 175.417 174.700 -0.119 0.000 0.989 83 T CA -0.862 61.165 62.100 -0.122 0.000 0.968 83 T CB 1.250 70.075 68.868 -0.072 0.000 1.135 83 T HN 0.604 nan 8.240 nan 0.000 0.562 84 E N -0.145 120.041 120.200 -0.024 0.000 2.274 84 E HA 0.019 4.369 4.350 0.000 0.000 0.194 84 E C 0.386 176.983 176.600 -0.005 0.000 0.996 84 E CA 0.577 56.974 56.400 -0.006 0.000 0.840 84 E CB -0.035 29.679 29.700 0.024 0.000 0.772 84 E HN 0.638 nan 8.360 nan 0.000 0.491 85 E N 0.533 120.725 120.200 -0.014 0.000 2.313 85 E HA 0.312 4.662 4.350 0.000 0.000 0.276 85 E C -0.876 175.732 176.600 0.014 0.000 1.031 85 E CA -0.291 56.124 56.400 0.024 0.000 0.857 85 E CB 0.968 30.704 29.700 0.060 0.000 1.040 85 E HN 0.062 nan 8.360 nan 0.000 0.408 86 A N 4.440 127.314 122.820 0.090 0.000 2.498 86 A HA 0.210 4.530 4.320 0.000 0.000 0.239 86 A C 0.377 178.108 177.584 0.246 0.000 1.068 86 A CA 0.580 52.713 52.037 0.161 0.000 0.766 86 A CB -0.024 19.072 19.000 0.160 0.000 1.003 86 A HN 0.937 nan 8.150 nan 0.000 0.497 87 R N -1.143 119.600 120.500 0.405 0.000 4.010 87 R HA -0.210 4.130 4.340 0.000 0.000 0.409 87 R C 0.423 176.901 176.300 0.297 0.000 1.120 87 R CA 1.899 58.350 56.100 0.585 0.000 1.244 87 R CB -1.559 29.096 30.300 0.592 0.000 1.799 87 R HN 0.897 nan 8.270 nan 0.000 0.559 88 Q N 0.215 119.941 119.800 -0.124 0.000 2.245 88 Q HA 0.617 4.957 4.340 0.000 0.000 0.256 88 Q C -1.048 174.536 176.000 -0.692 0.000 0.942 88 Q CA -0.499 55.110 55.803 -0.322 0.000 0.896 88 Q CB 0.840 29.432 28.738 -0.244 0.000 1.272 88 Q HN 0.032 nan 8.270 nan 0.000 0.442 89 F N 1.098 120.932 119.950 -0.192 0.000 2.650 89 F HA 0.541 5.068 4.527 -0.000 0.000 0.320 89 F C -0.638 175.113 175.800 -0.082 0.000 1.091 89 F CA -1.033 56.887 58.000 -0.133 0.000 0.962 89 F CB 1.669 40.581 39.000 -0.146 0.000 1.363 89 F HN 0.339 nan 8.300 nan 0.000 0.482 90 K N 1.475 121.992 120.400 0.195 0.000 2.397 90 K HA 0.754 5.074 4.320 0.000 0.000 0.253 90 K C -2.152 174.506 176.600 0.098 0.000 0.932 90 K CA -0.523 55.842 56.287 0.129 0.000 0.795 90 K CB 1.715 34.305 32.500 0.150 0.000 1.159 90 K HN 0.589 nan 8.250 nan 0.000 0.424 91 L N 3.803 125.037 121.223 0.018 0.000 2.409 91 L HA 0.574 4.914 4.340 0.000 0.000 0.272 91 L C -1.660 175.220 176.870 0.016 0.000 0.980 91 L CA -0.298 54.522 54.840 -0.033 0.000 0.826 91 L CB 1.940 43.876 42.059 -0.205 0.000 1.268 91 L HN 0.639 nan 8.230 nan 0.000 0.407 92 N N 4.804 123.526 118.700 0.036 0.000 2.457 92 N HA 0.364 5.104 4.740 0.000 0.000 0.250 92 N C -1.919 173.668 175.510 0.128 0.000 0.982 92 N CA -0.076 53.013 53.050 0.064 0.000 0.941 92 N CB 1.273 39.779 38.487 0.031 0.000 1.120 92 N HN 0.640 nan 8.380 nan 0.000 0.505 93 Y N 2.481 122.756 120.300 -0.042 0.000 2.282 93 Y HA 0.128 4.678 4.550 0.000 0.000 0.317 93 Y C -1.081 174.833 175.900 0.024 0.000 1.236 93 Y CA -0.677 57.391 58.100 -0.052 0.000 1.134 93 Y CB -0.021 38.380 38.460 -0.099 0.000 1.267 93 Y HN 0.499 nan 8.280 nan 0.000 0.410 94 Y N 3.473 123.410 120.300 -0.604 0.000 3.037 94 Y HA -0.000 4.550 4.550 0.000 0.000 0.204 94 Y C 1.020 176.452 175.900 -0.779 0.000 1.275 94 Y CA 1.898 59.524 58.100 -0.790 0.000 1.066 94 Y CB -1.115 36.844 38.460 -0.834 0.000 1.305 94 Y HN 1.348 nan 8.280 nan 0.000 0.499 95 G N -1.142 107.501 108.800 -0.262 0.000 2.498 95 G HA2 0.040 4.001 3.960 0.000 0.000 0.651 95 G HA3 0.040 4.001 3.960 0.000 0.000 0.651 95 G C -0.565 174.420 174.900 0.142 0.000 1.284 95 G CA -0.691 44.459 45.100 0.084 0.000 0.950 95 G HN 0.370 nan 8.290 nan 0.000 0.511 96 T N 2.283 116.970 114.554 0.221 0.000 2.771 96 T HA 0.542 4.892 4.350 0.000 0.000 0.291 96 T C 0.117 174.991 174.700 0.290 0.000 0.954 96 T CA -0.428 61.798 62.100 0.211 0.000 1.045 96 T CB 0.511 69.486 68.868 0.178 0.000 0.917 96 T HN 0.535 nan 8.240 nan 0.000 0.484 97 N N 3.479 122.295 118.700 0.193 0.000 2.443 97 N HA 0.219 4.959 4.740 0.000 0.000 0.269 97 N C -1.318 174.280 175.510 0.148 0.000 0.985 97 N CA -0.608 52.538 53.050 0.161 0.000 0.921 97 N CB 1.695 40.178 38.487 -0.008 0.000 1.195 97 N HN 0.535 nan 8.380 nan 0.000 0.492 98 D N 1.718 122.278 120.400 0.267 0.000 2.280 98 D HA 0.209 4.849 4.640 0.000 0.000 0.243 98 D C 0.025 176.423 176.300 0.163 0.000 1.129 98 D CA -0.087 54.037 54.000 0.207 0.000 0.848 98 D CB 2.044 43.051 40.800 0.345 0.000 1.107 98 D HN 0.078 nan 8.370 nan 0.000 0.471 99 V N 3.364 123.286 119.914 0.013 0.000 2.472 99 V HA 0.340 4.460 4.120 0.000 0.000 0.290 99 V C -0.686 175.422 176.094 0.025 0.000 1.037 99 V CA -0.651 61.726 62.300 0.128 0.000 0.908 99 V CB 0.883 32.784 31.823 0.130 0.000 0.985 99 V HN 0.370 nan 8.190 nan 0.000 0.454 100 Y N 3.140 123.708 120.300 0.448 0.000 2.391 100 Y HA 0.536 5.086 4.550 0.000 0.000 0.341 100 Y C -0.553 175.541 175.900 0.323 0.000 0.965 100 Y CA -0.800 57.540 58.100 0.401 0.000 1.067 100 Y CB 1.852 40.504 38.460 0.321 0.000 1.199 100 Y HN 0.671 nan 8.280 nan 0.000 0.450 101 Y N 3.821 124.329 120.300 0.347 0.000 2.361 101 Y HA 0.626 5.177 4.550 0.000 0.000 0.332 101 Y C -0.620 175.326 175.900 0.077 0.000 1.101 101 Y CA -0.783 57.305 58.100 -0.020 0.000 1.137 101 Y CB 1.172 39.662 38.460 0.051 0.000 1.207 101 Y HN 0.707 nan 8.280 nan 0.000 0.463 102 E N 3.290 122.895 120.200 -0.992 0.000 2.375 102 E HA 0.582 4.932 4.350 0.000 0.000 0.280 102 E C -1.852 174.273 176.600 -0.792 0.000 0.972 102 E CA -1.075 54.888 56.400 -0.730 0.000 0.782 102 E CB 1.872 31.440 29.700 -0.220 0.000 1.229 102 E HN 0.540 nan 8.360 nan 0.000 0.439 103 S N 0.526 115.909 115.700 -0.528 0.000 2.570 103 S HA 0.220 4.691 4.470 0.000 0.000 0.286 103 S C -0.164 174.298 174.600 -0.229 0.000 1.143 103 S CA 0.068 58.011 58.200 -0.428 0.000 0.921 103 S CB 1.371 64.208 63.200 -0.605 0.000 1.108 103 S HN 0.743 nan 8.310 nan 0.000 0.456 104 S N 3.259 118.909 115.700 -0.082 0.000 2.503 104 S HA 0.328 4.798 4.470 0.000 0.000 0.217 104 S C 0.359 174.938 174.600 -0.034 0.000 0.999 104 S CA 0.002 58.211 58.200 0.015 0.000 0.914 104 S CB -0.216 63.069 63.200 0.143 0.000 0.782 104 S HN 0.591 nan 8.310 nan 0.000 0.520 105 K N 1.554 121.824 120.400 -0.217 0.000 2.842 105 K HA 0.344 4.664 4.320 0.000 0.000 0.176 105 K C -2.616 173.835 176.600 -0.249 0.000 1.080 105 K CA -1.991 54.209 56.287 -0.144 0.000 0.954 105 K CB 1.617 34.149 32.500 0.053 0.000 1.203 105 K HN 0.006 nan 8.250 nan 0.000 0.611 106 P HA -0.218 nan 4.420 nan 0.000 0.217 106 P C 0.436 177.803 177.300 0.112 0.000 1.148 106 P CA 1.283 64.404 63.100 0.036 0.000 0.834 106 P CB 0.236 31.985 31.700 0.081 0.000 0.783 107 N N -1.230 117.505 118.700 0.059 0.000 2.422 107 N HA -0.018 4.722 4.740 0.000 0.000 0.181 107 N C 1.260 176.814 175.510 0.073 0.000 1.080 107 N CA 0.705 53.793 53.050 0.064 0.000 0.893 107 N CB 0.160 38.670 38.487 0.037 0.000 0.973 107 N HN 0.391 nan 8.380 nan 0.000 0.456 108 E N -0.762 119.501 120.200 0.104 0.000 2.306 108 E HA 0.055 4.405 4.350 0.000 0.000 0.201 108 E C -0.193 176.626 176.600 0.364 0.000 0.874 108 E CA 0.271 56.784 56.400 0.189 0.000 0.972 108 E CB 0.508 30.341 29.700 0.221 0.000 0.957 108 E HN 0.324 nan 8.360 nan 0.000 0.492 109 Y N -0.852 119.648 120.300 0.333 0.000 2.655 109 Y HA 0.783 5.334 4.550 0.000 0.000 0.336 109 Y C -1.565 174.553 175.900 0.364 0.000 1.154 109 Y CA -1.714 56.638 58.100 0.419 0.000 1.055 109 Y CB 1.195 39.778 38.460 0.205 0.000 1.295 109 Y HN -0.148 nan 8.280 nan 0.000 0.465 110 A N 1.843 124.868 122.820 0.342 0.000 2.459 110 A HA 0.711 5.031 4.320 0.000 0.000 0.296 110 A C -1.700 175.808 177.584 -0.127 0.000 1.039 110 A CA -1.146 50.864 52.037 -0.044 0.000 0.698 110 A CB 1.509 20.328 19.000 -0.301 0.000 1.261 110 A HN 0.685 nan 8.150 nan 0.000 0.405 111 K N 1.197 121.418 120.400 -0.297 0.000 2.206 111 K HA 0.626 4.946 4.320 0.000 0.000 0.264 111 K C -1.753 174.544 176.600 -0.505 0.000 0.967 111 K CA -0.043 56.083 56.287 -0.268 0.000 0.844 111 K CB 1.561 34.056 32.500 -0.007 0.000 1.099 111 K HN 0.539 nan 8.250 nan 0.000 0.441 112 F N 3.354 123.111 119.950 -0.320 0.000 2.477 112 F HA 0.441 4.968 4.527 -0.000 0.000 0.335 112 F C -0.025 175.638 175.800 -0.229 0.000 1.130 112 F CA -0.784 57.106 58.000 -0.184 0.000 0.948 112 F CB 1.130 39.985 39.000 -0.241 0.000 1.154 112 F HN 0.207 nan 8.300 nan 0.000 0.439 113 I N 4.615 125.279 120.570 0.156 0.000 2.339 113 I HA 0.326 4.496 4.170 0.000 0.000 0.290 113 I C -1.087 175.142 176.117 0.187 0.000 0.994 113 I CA -0.672 60.624 61.300 -0.007 0.000 1.191 113 I CB 1.019 39.017 38.000 -0.002 0.000 1.343 113 I HN 0.281 nan 8.210 nan 0.000 0.458 114 F N 5.691 125.498 119.950 -0.238 0.000 2.427 114 F HA 0.397 4.924 4.527 -0.000 0.000 0.346 114 F C -0.363 175.224 175.800 -0.354 0.000 1.120 114 F CA -1.512 56.373 58.000 -0.192 0.000 1.033 114 F CB 0.494 39.413 39.000 -0.134 0.000 1.126 114 F HN 0.265 nan 8.300 nan 0.000 0.462 115 Y N 2.447 122.882 120.300 0.225 0.000 2.491 115 Y HA 0.202 4.752 4.550 0.000 0.000 0.334 115 Y C 0.680 176.522 175.900 -0.096 0.000 0.969 115 Y CA -0.458 57.660 58.100 0.030 0.000 1.241 115 Y CB 0.760 39.268 38.460 0.080 0.000 1.105 115 Y HN 0.515 nan 8.280 nan 0.000 0.503 116 N N 3.600 122.266 118.700 -0.057 0.000 2.434 116 N HA 0.160 4.900 4.740 0.000 0.000 0.272 116 N C -1.754 173.679 175.510 -0.128 0.000 1.040 116 N CA -0.320 52.715 53.050 -0.025 0.000 0.956 116 N CB 0.658 39.129 38.487 -0.026 0.000 1.108 116 N HN 0.499 nan 8.380 nan 0.000 0.481 117 Y N 2.227 122.632 120.300 0.176 0.000 2.356 117 Y HA 0.308 4.858 4.550 0.000 0.000 0.334 117 Y C -0.224 175.818 175.900 0.236 0.000 0.958 117 Y CA -0.766 57.436 58.100 0.170 0.000 1.196 117 Y CB 0.881 39.422 38.460 0.135 0.000 1.137 117 Y HN 0.574 nan 8.280 nan 0.000 0.485 118 H N 2.520 121.708 119.070 0.197 0.000 3.026 118 H HA 0.275 4.832 4.556 0.000 0.000 0.352 118 H C -0.893 174.498 175.328 0.106 0.000 1.090 118 H CA -1.431 54.704 56.048 0.145 0.000 1.268 118 H CB 1.121 30.973 29.762 0.150 0.000 1.816 118 H HN 0.652 nan 8.280 nan 0.000 0.518 119 D N 3.905 124.188 120.400 -0.196 0.000 2.689 119 D HA -0.157 4.483 4.640 0.000 0.000 0.237 119 D C 0.913 177.202 176.300 -0.018 0.000 1.148 119 D CA 1.598 55.504 54.000 -0.156 0.000 0.656 119 D CB -1.348 39.336 40.800 -0.193 0.000 1.050 119 D HN 1.161 nan 8.370 nan 0.000 0.426 120 G N -0.074 108.747 108.800 0.035 0.000 2.249 120 G HA2 -0.354 3.606 3.960 0.000 0.000 0.273 120 G HA3 -0.354 3.606 3.960 0.000 0.000 0.273 120 G C 0.146 175.099 174.900 0.088 0.000 1.036 120 G CA 1.105 46.243 45.100 0.064 0.000 0.824 120 G HN 0.543 nan 8.290 nan 0.000 0.504 121 K N -1.245 119.226 120.400 0.117 0.000 2.477 121 K HA 0.654 4.974 4.320 0.000 0.000 0.255 121 K C -0.655 176.005 176.600 0.099 0.000 0.952 121 K CA -1.014 55.331 56.287 0.098 0.000 0.826 121 K CB 2.987 35.525 32.500 0.064 0.000 1.331 121 K HN 0.031 nan 8.250 nan 0.000 0.437 122 V N 2.203 122.139 119.914 0.036 0.000 2.417 122 V HA 0.366 4.486 4.120 0.000 0.000 0.291 122 V C -0.712 175.345 176.094 -0.062 0.000 1.024 122 V CA -0.774 61.473 62.300 -0.088 0.000 0.861 122 V CB 1.271 33.036 31.823 -0.097 0.000 0.985 122 V HN 0.763 nan 8.190 nan 0.000 0.436 123 N N 1.993 120.638 118.700 -0.092 0.000 2.405 123 N HA 0.749 5.489 4.740 0.000 0.000 0.285 123 N C -1.531 173.947 175.510 -0.054 0.000 1.262 123 N CA -0.571 52.438 53.050 -0.069 0.000 0.773 123 N CB 2.645 41.068 38.487 -0.107 0.000 1.490 123 N HN 0.476 nan 8.380 nan 0.000 0.486 124 V N 1.339 121.227 119.914 -0.043 0.000 2.540 124 V HA 0.648 4.768 4.120 0.000 0.000 0.302 124 V C -1.428 174.555 176.094 -0.185 0.000 1.035 124 V CA -0.398 61.864 62.300 -0.064 0.000 0.873 124 V CB 1.452 33.357 31.823 0.137 0.000 0.992 124 V HN 0.380 nan 8.190 nan 0.000 0.428 125 V N 6.735 126.460 119.914 -0.315 0.000 2.407 125 V HA 0.794 4.914 4.120 0.000 0.000 0.291 125 V C 0.263 176.063 176.094 -0.491 0.000 1.018 125 V CA -0.204 61.840 62.300 -0.426 0.000 0.842 125 V CB 1.467 32.902 31.823 -0.647 0.000 0.996 125 V HN 1.092 nan 8.190 nan 0.000 0.426 126 A N 5.091 127.649 122.820 -0.436 0.000 2.304 126 A HA 0.756 5.077 4.320 0.000 0.000 0.323 126 A C -0.254 177.195 177.584 -0.225 0.000 1.195 126 A CA -0.689 51.105 52.037 -0.406 0.000 0.826 126 A CB 0.624 19.144 19.000 -0.800 0.000 1.184 126 A HN 0.769 nan 8.150 nan 0.000 0.496 127 N N 1.744 120.261 118.700 -0.304 0.000 2.372 127 N HA 0.408 5.148 4.740 0.000 0.000 0.285 127 N C -1.712 173.513 175.510 -0.476 0.000 1.008 127 N CA -0.475 52.338 53.050 -0.396 0.000 0.880 127 N CB 2.366 40.430 38.487 -0.705 0.000 1.239 127 N HN 0.491 nan 8.380 nan 0.000 0.484 128 L N 3.948 124.872 121.223 -0.498 0.000 2.301 128 L HA 0.516 4.856 4.340 0.000 0.000 0.278 128 L C -1.286 175.606 176.870 0.037 0.000 1.022 128 L CA -0.361 54.174 54.840 -0.508 0.000 0.854 128 L CB -0.178 41.234 42.059 -1.079 0.000 1.226 128 L HN 0.418 nan 8.230 nan 0.000 0.429 129 F N 2.725 122.681 119.950 0.009 0.000 2.399 129 F HA 0.717 5.244 4.527 0.000 0.000 0.334 129 F C 1.087 177.111 175.800 0.373 0.000 1.097 129 F CA -0.893 57.198 58.000 0.152 0.000 1.076 129 F CB 2.036 41.054 39.000 0.031 0.000 1.162 129 F HN 0.568 nan 8.300 nan 0.000 0.495 130 G N 1.730 110.928 108.800 0.664 0.000 2.524 130 G HA2 0.332 4.292 3.960 0.000 0.000 0.310 130 G HA3 0.332 4.292 3.960 0.000 0.000 0.310 130 G C 0.126 175.355 174.900 0.549 0.000 1.279 130 G CA -0.635 44.822 45.100 0.596 0.000 0.974 130 G HN 0.478 nan 8.290 nan 0.000 0.484 131 R N -0.278 120.404 120.500 0.304 0.000 2.189 131 R HA 0.017 4.357 4.340 0.000 0.000 0.223 131 R C 1.403 177.837 176.300 0.222 0.000 1.092 131 R CA 0.953 57.044 56.100 -0.016 0.000 0.989 131 R CB -0.534 29.690 30.300 -0.126 0.000 0.876 131 R HN 0.699 nan 8.270 nan 0.000 0.457 132 T N -2.020 112.691 114.554 0.262 0.000 2.950 132 T HA 0.332 4.682 4.350 0.000 0.000 0.288 132 T C -1.958 172.746 174.700 0.008 0.000 1.035 132 T CA -1.984 60.209 62.100 0.155 0.000 1.028 132 T CB 2.655 71.563 68.868 0.068 0.000 1.109 132 T HN -0.144 nan 8.240 nan 0.000 0.514 133 P HA -0.013 nan 4.420 nan 0.000 0.225 133 P C 0.060 177.282 177.300 -0.130 0.000 1.148 133 P CA 0.813 63.579 63.100 -0.556 0.000 0.779 133 P CB 0.191 31.583 31.700 -0.514 0.000 0.780 134 N N -0.784 117.883 118.700 -0.056 0.000 2.416 134 N HA 0.390 5.130 4.740 0.000 0.000 0.276 134 N C -1.311 174.213 175.510 0.022 0.000 1.261 134 N CA -0.618 52.426 53.050 -0.010 0.000 0.790 134 N CB 1.691 40.168 38.487 -0.017 0.000 1.554 134 N HN -0.186 nan 8.380 nan 0.000 0.481 135 L N 0.513 121.747 121.223 0.018 0.000 2.286 135 L HA 0.502 4.842 4.340 0.000 0.000 0.265 135 L C 0.847 177.721 176.870 0.007 0.000 1.012 135 L CA -0.933 53.922 54.840 0.026 0.000 0.818 135 L CB 1.682 43.743 42.059 0.002 0.000 1.337 135 L HN 0.676 nan 8.230 nan 0.000 0.438 136 S N -0.575 115.133 115.700 0.014 0.000 2.576 136 S HA 0.070 4.540 4.470 0.000 0.000 0.272 136 S C 0.689 175.284 174.600 -0.007 0.000 1.352 136 S CA -0.478 57.727 58.200 0.009 0.000 1.021 136 S CB 0.565 63.779 63.200 0.022 0.000 0.887 136 S HN 0.622 nan 8.310 nan 0.000 0.542 137 N N 1.662 120.362 118.700 -0.000 0.000 2.188 137 N HA -0.098 4.642 4.740 0.000 0.000 0.184 137 N C 1.500 177.007 175.510 -0.004 0.000 1.018 137 N CA 1.487 54.537 53.050 -0.001 0.000 0.858 137 N CB -0.584 37.906 38.487 0.004 0.000 0.989 137 N HN 0.728 nan 8.380 nan 0.000 0.426 138 E N 1.034 121.232 120.200 -0.003 0.000 2.097 138 E HA -0.090 4.260 4.350 0.000 0.000 0.196 138 E C 2.027 178.614 176.600 -0.023 0.000 1.000 138 E CA 0.731 57.129 56.400 -0.004 0.000 0.804 138 E CB -0.230 29.475 29.700 0.007 0.000 0.740 138 E HN 0.400 nan 8.360 nan 0.000 0.454 139 I N 0.492 121.030 120.570 -0.054 0.000 2.233 139 I HA -0.260 3.910 4.170 0.000 0.000 0.243 139 I C 2.035 178.081 176.117 -0.118 0.000 1.093 139 I CA 1.170 62.379 61.300 -0.151 0.000 1.380 139 I CB -0.148 37.693 38.000 -0.264 0.000 1.067 139 I HN 0.021 nan 8.210 nan 0.000 0.413 140 K N 0.756 121.114 120.400 -0.070 0.000 2.057 140 K HA -0.218 4.102 4.320 0.000 0.000 0.207 140 K C 2.159 178.801 176.600 0.070 0.000 1.049 140 K CA 1.247 57.530 56.287 -0.008 0.000 0.931 140 K CB -0.168 32.324 32.500 -0.012 0.000 0.714 140 K HN 0.165 nan 8.250 nan 0.000 0.440 141 K N 1.162 121.582 120.400 0.034 0.000 2.063 141 K HA -0.176 4.145 4.320 0.000 0.000 0.208 141 K C 2.300 178.922 176.600 0.036 0.000 1.048 141 K CA 1.129 57.437 56.287 0.035 0.000 0.928 141 K CB 0.047 32.554 32.500 0.013 0.000 0.713 141 K HN -0.036 nan 8.250 nan 0.000 0.442 142 R N 0.064 120.580 120.500 0.026 0.000 2.081 142 R HA -0.143 4.197 4.340 0.000 0.000 0.235 142 R C 2.220 178.546 176.300 0.044 0.000 1.131 142 R CA 1.462 57.567 56.100 0.009 0.000 0.960 142 R CB -0.569 29.729 30.300 -0.004 0.000 0.856 142 R HN 0.257 nan 8.270 nan 0.000 0.436 143 F N 1.918 121.845 119.950 -0.040 0.000 2.075 143 F HA -0.217 4.310 4.527 0.000 0.000 0.297 143 F C 2.508 178.391 175.800 0.139 0.000 1.113 143 F CA 2.177 60.213 58.000 0.060 0.000 1.218 143 F CB -0.449 38.559 39.000 0.015 0.000 0.984 143 F HN 0.140 nan 8.300 nan 0.000 0.472 144 E N 0.077 120.401 120.200 0.207 0.000 2.049 144 E HA -0.288 4.062 4.350 0.000 0.000 0.198 144 E C 2.153 178.746 176.600 -0.012 0.000 1.007 144 E CA 1.912 58.374 56.400 0.104 0.000 0.809 144 E CB -0.313 29.451 29.700 0.107 0.000 0.749 144 E HN 0.597 nan 8.360 nan 0.000 0.450 145 E N 0.173 120.349 120.200 -0.040 0.000 2.058 145 E HA -0.207 4.143 4.350 0.000 0.000 0.194 145 E C 1.970 178.437 176.600 -0.221 0.000 0.997 145 E CA 1.335 57.676 56.400 -0.099 0.000 0.801 145 E CB -0.058 29.595 29.700 -0.078 0.000 0.746 145 E HN 0.319 nan 8.360 nan 0.000 0.450 146 D N -0.190 120.014 120.400 -0.326 0.000 2.158 146 D HA -0.173 4.467 4.640 0.000 0.000 0.197 146 D C 1.598 177.341 176.300 -0.928 0.000 0.995 146 D CA 1.177 54.806 54.000 -0.617 0.000 0.846 146 D CB -0.187 40.142 40.800 -0.785 0.000 0.941 146 D HN 0.179 nan 8.370 nan 0.000 0.456 147 F N -0.370 119.277 119.950 -0.505 0.000 2.473 147 F HA 0.059 4.586 4.527 0.000 0.000 0.294 147 F C 2.328 177.819 175.800 -0.515 0.000 1.103 147 F CA 0.149 57.711 58.000 -0.729 0.000 1.442 147 F CB -0.106 38.332 39.000 -0.937 0.000 1.097 147 F HN -0.154 nan 8.300 nan 0.000 0.547 148 M N 0.054 119.558 119.600 -0.159 0.000 2.175 148 M HA -0.138 4.342 4.480 0.000 0.000 0.264 148 M C 1.624 177.869 176.300 -0.092 0.000 1.063 148 M CA 1.204 56.475 55.300 -0.048 0.000 1.119 148 M CB -1.209 31.381 32.600 -0.017 0.000 1.377 148 M HN 0.088 nan 8.290 nan 0.000 0.415 149 N N 0.667 119.265 118.700 -0.169 0.000 2.364 149 N HA -0.113 4.627 4.740 0.000 0.000 0.183 149 N C 1.064 176.478 175.510 -0.161 0.000 1.022 149 N CA 0.812 53.769 53.050 -0.156 0.000 0.883 149 N CB -0.224 38.148 38.487 -0.191 0.000 0.965 149 N HN 0.414 nan 8.380 nan 0.000 0.438 150 R N -0.326 120.033 120.500 -0.235 0.000 2.480 150 R HA 0.193 4.533 4.340 0.000 0.000 0.277 150 R C 0.777 177.089 176.300 0.020 0.000 1.008 150 R CA 0.274 56.265 56.100 -0.182 0.000 1.090 150 R CB 0.181 30.263 30.300 -0.363 0.000 1.234 150 R HN 0.131 nan 8.270 nan 0.000 0.549 151 G N 0.464 109.303 108.800 0.064 0.000 2.157 151 G HA2 -0.300 3.660 3.960 0.000 0.000 0.248 151 G HA3 -0.300 3.660 3.960 0.000 0.000 0.248 151 G C 0.217 175.302 174.900 0.309 0.000 0.979 151 G CA -0.405 44.791 45.100 0.160 0.000 0.650 151 G HN 0.314 nan 8.290 nan 0.000 0.529 152 F N 0.790 120.747 119.950 0.012 0.000 2.444 152 F HA 0.518 5.045 4.527 0.000 0.000 0.331 152 F C 1.422 177.227 175.800 0.007 0.000 1.167 152 F CA -0.830 57.179 58.000 0.016 0.000 1.262 152 F CB 0.562 39.584 39.000 0.036 0.000 1.196 152 F HN -0.094 nan 8.300 nan 0.000 0.583 153 R N 0.940 121.532 120.500 0.153 0.000 2.573 153 R HA 0.216 4.557 4.340 0.000 0.000 0.272 153 R C 1.028 177.384 176.300 0.094 0.000 1.009 153 R CA -0.672 55.477 56.100 0.082 0.000 1.059 153 R CB 1.197 31.509 30.300 0.021 0.000 1.112 153 R HN 0.691 nan 8.270 nan 0.000 0.517 154 R N 0.733 121.274 120.500 0.068 0.000 2.189 154 R HA -0.065 4.275 4.340 0.000 0.000 0.223 154 R C 0.819 177.151 176.300 0.053 0.000 1.092 154 R CA 1.278 57.418 56.100 0.067 0.000 0.989 154 R CB -0.020 30.310 30.300 0.050 0.000 0.876 154 R HN 0.501 nan 8.270 nan 0.000 0.457 155 E N 1.101 121.320 120.200 0.032 0.000 2.418 155 E HA -0.115 4.236 4.350 0.000 0.000 0.197 155 E C 0.329 176.932 176.600 0.005 0.000 1.026 155 E CA 0.765 57.175 56.400 0.016 0.000 0.862 155 E CB -0.298 29.403 29.700 0.002 0.000 0.799 155 E HN 0.529 nan 8.360 nan 0.000 0.518 156 N N 0.487 119.190 118.700 0.007 0.000 2.336 156 N HA 0.168 4.908 4.740 0.000 0.000 0.189 156 N C -0.126 175.415 175.510 0.052 0.000 1.113 156 N CA 0.263 53.295 53.050 -0.030 0.000 0.858 156 N CB 0.471 38.869 38.487 -0.148 0.000 0.970 156 N HN 0.161 nan 8.380 nan 0.000 0.471 157 I N 1.442 122.063 120.570 0.086 0.000 2.420 157 I HA 0.256 4.426 4.170 0.000 0.000 0.282 157 I C -0.956 175.213 176.117 0.086 0.000 1.019 157 I CA -0.524 60.843 61.300 0.110 0.000 1.130 157 I CB 1.405 39.490 38.000 0.141 0.000 1.262 157 I HN -0.215 nan 8.210 nan 0.000 0.454 158 L N 5.418 126.687 121.223 0.076 0.000 2.287 158 L HA 0.384 4.724 4.340 0.000 0.000 0.287 158 L C -0.036 176.869 176.870 0.057 0.000 1.022 158 L CA -0.448 54.429 54.840 0.060 0.000 0.814 158 L CB 1.375 43.464 42.059 0.051 0.000 1.217 158 L HN 0.537 nan 8.230 nan 0.000 0.420 159 D N 5.045 125.473 120.400 0.047 0.000 2.441 159 D HA 0.139 4.780 4.640 0.000 0.000 0.221 159 D C 0.887 177.192 176.300 0.009 0.000 1.156 159 D CA -0.323 53.692 54.000 0.025 0.000 0.896 159 D CB 1.077 41.893 40.800 0.027 0.000 1.028 159 D HN 0.589 nan 8.370 nan 0.000 0.509 160 I N 1.085 121.648 120.570 -0.011 0.000 3.735 160 I HA 0.004 4.174 4.170 0.000 0.000 0.310 160 I C 1.489 177.525 176.117 -0.135 0.000 1.270 160 I CA -0.155 61.119 61.300 -0.042 0.000 1.207 160 I CB -0.033 37.961 38.000 -0.010 0.000 1.013 160 I HN 0.103 nan 8.210 nan 0.000 0.452 161 S N 0.515 116.161 115.700 -0.089 0.000 2.507 161 S HA -0.064 4.406 4.470 0.000 0.000 0.235 161 S C 1.471 176.077 174.600 0.011 0.000 0.988 161 S CA 0.871 59.035 58.200 -0.060 0.000 0.944 161 S CB -0.355 62.827 63.200 -0.031 0.000 0.762 161 S HN 0.700 nan 8.310 nan 0.000 0.526 162 E N 1.282 121.487 120.200 0.008 0.000 2.075 162 E HA 0.087 4.437 4.350 0.000 0.000 0.190 162 E C 1.310 177.935 176.600 0.041 0.000 0.969 162 E CA 0.619 57.034 56.400 0.025 0.000 0.815 162 E CB -0.241 29.470 29.700 0.018 0.000 0.776 162 E HN 0.575 nan 8.360 nan 0.000 0.457 163 V N 0.257 120.199 119.914 0.046 0.000 3.893 163 V HA 0.180 4.300 4.120 0.000 0.000 0.284 163 V C 0.230 176.379 176.094 0.092 0.000 1.040 163 V CA 0.498 62.833 62.300 0.058 0.000 1.050 163 V CB 0.121 31.981 31.823 0.061 0.000 1.209 163 V HN 0.214 nan 8.190 nan 0.000 0.457 164 D N 0.489 120.911 120.400 0.037 0.000 2.540 164 D HA 0.386 5.026 4.640 0.000 0.000 0.251 164 D C 0.294 176.504 176.300 -0.149 0.000 1.159 164 D CA -0.372 53.601 54.000 -0.045 0.000 0.974 164 D CB -0.487 40.282 40.800 -0.052 0.000 0.996 164 D HN 1.008 nan 8.370 nan 0.000 0.512 165 H N -1.477 117.325 119.070 -0.447 0.000 2.603 165 H HA 0.387 4.943 4.556 0.000 0.000 0.370 165 H C 0.623 175.526 175.328 -0.708 0.000 1.225 165 H CA -1.042 54.370 56.048 -1.060 0.000 1.410 165 H CB -0.121 28.628 29.762 -1.688 0.000 1.495 165 H HN 0.388 nan 8.280 nan 0.000 0.602 166 c N 0.000 118.194 118.600 -0.677 0.000 2.653 166 c HA 0.000 4.570 4.570 0.000 0.000 0.325 166 c CA 0.000 56.198 56.329 -0.218 0.000 1.963 166 c CB 0.000 42.562 42.510 0.087 0.000 2.134 166 c HN 0.000 nan 8.230 nan 0.000 0.568